[(1R,2S)-1-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

C27H31N3O4 — CID 10217157

IUPAC[(1R,2S)-1-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCCc1nc(-c2ccc(OC)cc2C)n(CC)c(=O)c1N[C@@H]1c2ccccc2C[C@@H]1OC(C)=O
InChIInChI=1S/C27H31N3O4/c1-6-22-25(29-24-21-11-9-8-10-18(21)15-23(24)34-17(4)31)27(32)30(7-2)26(28-22)20-13-12-19(33-5)14-16(20)3/h8-14,23-24,29H,6-7,15H2,1-5H3/t23-,24+/m0/s1
InChIKeySYZKGRUZBBNBQY-BJKOFHAPSA-N
MW461.56 g/mol
LogP4.45
Rot. Bonds7

About [(1R,2S)-1-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

[(1R,2S)-1-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (PubChem CID 10217157) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is [(1R,2S)-1-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S)-1-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
PubChem CID10217157
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name[(1R,2S)-1-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCCc1nc(-c2ccc(OC)cc2C)n(CC)c(=O)c1N[C@@H]1c2ccccc2C[C@@H]1OC(C)=O
InChIInChI=1S/C27H31N3O4/c1-6-22-25(29-24-21-11-9-8-10-18(21)15-23(24)34-17(4)31)27(32)30(7-2)26(28-22)20-13-12-19(33-5)14-16(20)3/h8-14,23-24,29H,6-7,15H2,1-5H3/t23-,24+/m0/s1
InChIKeySYZKGRUZBBNBQY-BJKOFHAPSA-N
XLogP4.45
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The IUPAC name of [(1R,2S)-1-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (CID 10217157) is [(1R,2S)-1-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.
What is the SMILES notation for [(1R,2S)-1-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The canonical SMILES for [(1R,2S)-1-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is CCc1nc(-c2ccc(OC)cc2C)n(CC)c(=O)c1N[C@@H]1c2ccccc2C[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,2S)-1-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The InChIKey is SYZKGRUZBBNBQY-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-6-22-25(29-24-21-11-9-8-10-18(21)15-23(24)34-17(4)31)27(32)30(7-2)26(28-22)20-13-12-19(33-5)14-16(20)3/h8-14,23-24,29H,6-7,15H2,1-5H3/t23-,24+/m0/s1.
What are the key properties of [(1R,2S)-1-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
[(1R,2S)-1-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate has a molecular weight of 461.56 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is sourced from PubChem (CID 10217157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).